PubChemLite - Chembl1791296 (C18H21N5O3S2)

Structural Information

Molecular Formula

SMILES

CSC1=CC=CC=C1SCO[C@H]2C[C@@H](O[C@@H]2CO)N3C=NC4=C(N=CN=C43)N

InChI

InChI=1S/C18H21N5O3S2/c1-27-13-4-2-3-5-14(13)28-10-25-11-6-15(26-12(11)7-24)23-9-22-16-17(19)20-8-21-18(16)23/h2-5,8-9,11-12,15,24H,6-7,10H2,1H3,(H2,19,20,21)/t11-,12+,15+/m0/s1

InChIKey

CANHIQBWERUKSI-YWPYICTPSA-N

Compound name

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]methanol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	420.11586	190.4
[M+Na]+	442.09780	201.2
[M-H]-	418.10130	196.3
[M+NH4]+	437.14240	199.5
[M+K]+	458.07174	195.4
[M+H-H2O]+	402.10584	183.9
[M+HCOO]-	464.10678	199.3
[M+CH3COO]-	478.12243	199.7
[M+Na-2H]-	440.08325	188.2
[M]+	419.10803	196.7
[M]-	419.10913	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.11586

190.4

[M+Na]+

442.09780

201.2

[M-H]-

418.10130

196.3

[M+NH4]+

437.14240

199.5

[M+K]+

458.07174

195.4

[M+H-H2O]+

402.10584

183.9

[M+HCOO]-

464.10678

199.3

[M+CH3COO]-

478.12243

199.7

[M+Na-2H]-

440.08325

188.2

[M]+

419.10803

196.7

[M]-

419.10913

196.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl1791296

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe